CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191937_p0 (2534286)

Formula C₂₆H₃₉N₅O₇

MW 533.62

InChIKey MKKYXMZTDFKYBR-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.32

logP 1.9147

PSA 195.87

MR 140.715

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.44133

PM7_Total_Energy_ev -6719.62482

PM7_Electronic_Energy_ev -68498.80433

PM7_Dipole_Debye 7.78002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 513.08

PM7_COSMO_Volue_cubic_ang 676.99

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.4859060919817

OPENEYE_Name 3-[[(3~{R},4~{S})-3-amino-4-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentyl]amino]propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCNCCC(=O)O)N)O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCNCCC(=O)O)N)O)CC(C)C

InChI 1/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/f/h30-32H

InChI_3D 1S/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t18-,20+,21+,23+/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,18,17,21,20,19,16,5,25,7,6,26,8,22,24,11,23,9,10,12,28,31,27,29,30,34,36,37,32,33,35,38/E:(1,2)(32,33)/F:13,14,15,1,2,3,4,18,17,21,20,19,16,5,25,7,6,26,8,22,24,11,23,9,10,12,28,31,27,29,30,36,34,37,32,33,35,38/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;s11;;;s17;s18;s9s19;s10;s12s16;s13s14s19;s18s23;s5s8;s26;s10s22;s9s24;s20s21;d9;d10;d11;d12;s11;s23;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s31;s36;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;-5.2463,-3.6994,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;-4.2952,-3.3905,0;-.9069,-4.1108,0;3.6389,-4.8401,0;-3.3442,-3.0815,0;-1.65,-3.4417,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;-2.3931,-2.7725,0;1.2016,-3.8107,0;.9395,-3.755,0;-5.4543,-4.6776,0;2.9515,-3.9088,0;-5.9894,-3.0303,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.1408,-3.866,0;-4.4497,-2.9149,0;-1.2415,-4.4824,0;-.5723,-3.7393,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-3.1897,-3.557,0;-3.4987,-2.6059,0;-1.3154,-3.0701,0;-1.9846,-3.8132,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-2.2891,-2.2834,0;-6.465,-3.1847,0;1.2185,-6.6074,0;

Duplicates CHEMBL5191937_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p0.sdf

Formula	C₂₆H₃₉N₅O₇
MW	533.62
InChIKey	MKKYXMZTDFKYBR-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.32
logP	1.9147
PSA	195.87
MR	140.715
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.44133
PM7_Total_Energy_ev	-6719.62482
PM7_Electronic_Energy_ev	-68498.80433
PM7_Dipole_Debye	7.78002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	513.08
PM7_COSMO_Volue_cubic_ang	676.99
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.4859060919817
OPENEYE_Name	3-[[(3~{R},4~{S})-3-amino-4-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentyl]amino]propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCNCCC(=O)O)N)O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCNCCC(=O)O)N)O)CC(C)C
InChI	1/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/f/h30-32H
InChI_3D	1S/C26H39N5O7/c1-15(2)12-20(30-25(36)23(34)18(27)8-10-28-11-9-22(32)33)24(35)31-21(26(37)38-3)13-16-14-29-19-7-5-4-6-17(16)19/h4-7,14-15,18,20-21,23,28-29,34H,8-13,27H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t18-,20+,21+,23+/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,18,17,21,20,19,16,5,25,7,6,26,8,22,24,11,23,9,10,12,28,31,27,29,30,34,36,37,32,33,35,38/E:(1,2)(32,33)/F:13,14,15,1,2,3,4,18,17,21,20,19,16,5,25,7,6,26,8,22,24,11,23,9,10,12,28,31,27,29,30,36,34,37,32,33,35,38/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;s11;;;s17;s18;s9s19;s10;s12s16;s13s14s19;s18s23;s5s8;s26;s10s22;s9s24;s20s21;d9;d10;d11;d12;s11;s23;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s31;s36;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;-5.2463,-3.6994,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;-4.2952,-3.3905,0;-.9069,-4.1108,0;3.6389,-4.8401,0;-3.3442,-3.0815,0;-1.65,-3.4417,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;-2.3931,-2.7725,0;1.2016,-3.8107,0;.9395,-3.755,0;-5.4543,-4.6776,0;2.9515,-3.9088,0;-5.9894,-3.0303,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.1408,-3.866,0;-4.4497,-2.9149,0;-1.2415,-4.4824,0;-.5723,-3.7393,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-3.1897,-3.557,0;-3.4987,-2.6059,0;-1.3154,-3.0701,0;-1.9846,-3.8132,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-2.2891,-2.2834,0;-6.465,-3.1847,0;1.2185,-6.6074,0;
Duplicates	CHEMBL5191937_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191937_p0.sdf